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The ORCA program system
Author(s) -
Neese Frank
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.81
Subject(s) - generality , quantum chemistry , coupled cluster , computer science , gaussian , perturbation theory (quantum mechanics) , electronic structure , quantum , field (mathematics) , software , computational chemistry , density functional theory , quantum chemical , computational science , theoretical computer science , chemistry , statistical physics , molecule , physics , quantum mechanics , mathematics , programming language , pure mathematics , psychology , supramolecular chemistry , psychotherapist
ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Software > Quantum Chemistry